Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain

A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young s modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained. The elastic limit is observed at a strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain rate.Comment: 11 pages, 8 figure

Transmission Through Carbon Nanotubes With Polyhedral Caps

We study electron transport between capped carbon nanotubes and a substrate, and relate the transmission probability to the local density of states in the cap. Our results show that the transmission probability mimics the behavior of the density of states at all energies except those that correspond to localized states in the cap. Close proximity of a substrate causes hybridization of the localized state. As a result, new transmission paths open from the substrate to nanotube continuum states via the localized states in the cap. Interference between various transmission paths gives rise to antiresonances in the transmission probability, with the minimum transmission equal to zero at energies of the localized states. Defects in the nanotube that are placed close to the cap cause resonances in the transmission probability, instead of antiresonances, near the localized energy levels. Depending on the spatial position of defects, these resonant states are capable of carrying a large current. These results are relevant to carbon nanotube based studies of molecular electronics and probe tip applications

Cones, pringles, and grain boundary landscapes in graphene topology

A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons and 7-heptagons, often paired up into 5-7 dislocations. Energy G({\alpha}) of GB computed for all range 0<={\alpha}<=Pi/3, shows a slightly asymmetric behavior, reaching ~5 eV/nm in the middle, where the 5's and 7's qualitatively reorganize in transition from nearly armchair to zigzag interfaces. Analysis shows that 2-dimensional nature permits the off-plane relaxation, unavailable in 3-dimensional materials, qualitatively reducing the energy of defects on one hand while forming stable 3D-landsapes on the other. Interestingly, while the GB display small off-plane elevation, the random distributions of 5's and 7's create roughness which scales inversely with defect concentration, h ~ n^(-1/2)Comment: 9 pages, 4 figure

Conductance of Distorted Carbon Nanotubes

We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and leads to an increased electrical resistance. Electronic structure calculations show that these energy ranges contain localized states with significant $\sigma$-$\pi$ hybridization resulting from the increased curvature produced by bending. Our calculations of the contact resistance show that the large contact resistances observed for SWNTs are likely due to the weak coupling of the NT to the metal in side bonded NT-metal configurations.Comment: 5 pages RevTeX including 4 figures, submitted to PR

Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride

A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable homo-elemental bonds. Based on the structures of dislocations, grain boundaries (GB) in BN are investigated. Depending on the tilt angle of grains, GB can be either polar (B-rich or N-rich), constituted by 5|7s, or un-polar, composed of 4|8s. The polar GBs carry net charges, positive at B-rich and negative at N-rich ones. In contrast to GBs in graphene which generally impede the electronic transport, polar GBs have smaller bandgap compared to perfect BN, which may suggest interesting electronic and optic applications

Mechanical and Electronic Properties of MoS2_2 Nanoribbons and Their Defects

We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS$_2$ nanoribbons are stiff quasi one dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS$_2$ armchair nanoribbons are nonmagnetic, direct band gap semiconductors. Bare zigzag MoS$_2$ nanoribbons become half-metallic as a result of the (2x1) reconstruction of edge atoms and are semiconductor for minority spins, but metallic for the majority spins. Their magnetic moments and spin-polarizations at the Fermi level are reduced as a result of the passivation of edge atoms by hydrogen. The functionalization of MoS$_2$ nanoribbons by adatom adsorption and vacancy defect creation are also studied. The nonmagnetic armchair nanoribbons attain net magnetic moment depending on where the foreign atoms are adsorbed and what kind of vacancy defect is created. The magnetization of zigzag nanoribbons due to the edge states is suppressed in the presence of vacancy defects.Comment: 11 pages, 5 figures, first submitted at November 23th, 200

Three-component variometer based on a scalar potassium sensor

Abstract A new variometer is developed comprising a fast-response scalar optically pumped potassium magnetometer inside a rotating magnetic field created by a two-dimensional coil system mounted on a quartz frame. The variometer measures three components of the Earth&apos;s field: the total field intensity and two transverse components. The theoretically predicted accuracy of the field component measurement is not worse than 0.1 nT. The noise-limited sensitivity measured in a quiet magnetic field has been proved to be not worse than 25 pT rms at 0.2 s and 30 pT rms at 1 min; comparison with a proton vector magnetometer and a fluxgate magnetometer shows 1.5 nT p-t-p daily deviation

Progress in Classical and Quantum Variational Principles

We review the development and practical uses of a generalized Maupertuis least action principle in classical mechanics, in which the action is varied under the constraint of fixed mean energy for the trial trajectory. The original Maupertuis (Euler-Lagrange) principle constrains the energy at every point along the trajectory. The generalized Maupertuis principle is equivalent to Hamilton's principle. Reciprocal principles are also derived for both the generalized Maupertuis and the Hamilton principles. The Reciprocal Maupertuis Principle is the classical limit of Schr\"{o}dinger's variational principle of wave mechanics, and is also very useful to solve practical problems in both classical and semiclassical mechanics, in complete analogy with the quantum Rayleigh-Ritz method. Classical, semiclassical and quantum variational calculations are carried out for a number of systems, and the results are compared. Pedagogical as well as research problems are used as examples, which include nonconservative as well as relativistic systems

Performance of Monolayer Graphene Nanomechanical Resonators with Electrical Readout

The enormous stiffness and low density of graphene make it an ideal material for nanoelectromechanical (NEMS) applications. We demonstrate fabrication and electrical readout of monolayer graphene resonators, and test their response to changes in mass and temperature. The devices show resonances in the MHz range. The strong dependence of the resonant frequency on applied gate voltage can be fit to a membrane model, which yields the mass density and built-in strain. Upon removal and addition of mass, we observe changes in both the density and the strain, indicating that adsorbates impart tension to the graphene. Upon cooling, the frequency increases; the shift rate can be used to measure the unusual negative thermal expansion coefficient of graphene. The quality factor increases with decreasing temperature, reaching ~10,000 at 5 K. By establishing many of the basic attributes of monolayer graphene resonators, these studies lay the groundwork for applications, including high-sensitivity mass detectors